1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

C19H30N6O5 — CID 25390115

IUPAC1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N6O5/c1-12(2)23-19(29)22-11-14-17(28)16(27)13(30-14)10-15(26)24-6-8-25(9-7-24)18-20-4-3-5-21-18/h3-5,12-14,16-17,27-28H,6-11H2,1-2H3,(H2,22,23,29)/t13-,14+,16-,17+/m0/s1
InChIKeyKVLHKWKBOXQKRI-HDEZJCGLSA-N
MW422.49 g/mol
LogP-1.29
Rot. Bonds6

About 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25390115) has the molecular formula C19H30N6O5 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25390115
Molecular FormulaC19H30N6O5
Molecular Weight422.49 g/mol
Exact Mass422.23
IUPAC Name1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H30N6O5/c1-12(2)23-19(29)22-11-14-17(28)16(27)13(30-14)10-15(26)24-6-8-25(9-7-24)18-20-4-3-5-21-18/h3-5,12-14,16-17,27-28H,6-11H2,1-2H3,(H2,22,23,29)/t13-,14+,16-,17+/m0/s1
InChIKeyKVLHKWKBOXQKRI-HDEZJCGLSA-N
XLogP-1.29
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961601
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961603
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961612
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 28961584
(2S)-N-[(2R,3S)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
CID 153382006
(2S,3R)-N,N-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxamide
CID 156311211
(2R,3S)-N,N-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxamide
CID 156311212
N,N-dimethyl-3-[[(2S)-oxolane-2-carbonyl]amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxamide
CID 156311213
(2S)-N-[(2S,3R)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
CID 156311217
(2S)-N-[2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
CID 156311224
N-[1-[(1-hydroxycyclobutyl)methyl]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]-2-[(2S)-oxolan-2-yl]acetamide
CID 156348939
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(pyrimidin-4-ylamino)oxan-3-yl]-2-(methylamino)acetamide
CID 176321816

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 25390115) is 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is KVLHKWKBOXQKRI-HDEZJCGLSA-N. The full InChI is InChI=1S/C19H30N6O5/c1-12(2)23-19(29)22-11-14-17(28)16(27)13(30-14)10-15(26)24-6-8-25(9-7-24)18-20-4-3-5-21-18/h3-5,12-14,16-17,27-28H,6-11H2,1-2H3,(H2,22,23,29)/t13-,14+,16-,17+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 422.49 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25390115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).