N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide

C21H29N5O3 — CID 157029503

IUPACN-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide
SMILESCCNC(=O)CN(C)c1nc(-c2cc(OC[C@H](O)CC)ccn2)nc2c1CCC2
InChIInChI=1S/C21H29N5O3/c1-4-14(27)13-29-15-9-10-23-18(11-15)20-24-17-8-6-7-16(17)21(25-20)26(3)12-19(28)22-5-2/h9-11,14,27H,4-8,12-13H2,1-3H3,(H,22,28)/t14-/m1/s1
InChIKeyBCMPNWLKQICAKS-CQSZACIVSA-N
MW399.50 g/mol
LogP1.75
Rot. Bonds9

About N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide

N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide (PubChem CID 157029503) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide
PubChem CID157029503
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide
SMILESCCNC(=O)CN(C)c1nc(-c2cc(OC[C@H](O)CC)ccn2)nc2c1CCC2
InChIInChI=1S/C21H29N5O3/c1-4-14(27)13-29-15-9-10-23-18(11-15)20-24-17-8-6-7-16(17)21(25-20)26(3)12-19(28)22-5-2/h9-11,14,27H,4-8,12-13H2,1-3H3,(H,22,28)/t14-/m1/s1
InChIKeyBCMPNWLKQICAKS-CQSZACIVSA-N
XLogP1.75
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?
The IUPAC name of N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide (CID 157029503) is N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide.
What is the SMILES notation for N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?
The canonical SMILES for N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide is CCNC(=O)CN(C)c1nc(-c2cc(OC[C@H](O)CC)ccn2)nc2c1CCC2.
What is the InChIKey of N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?
The InChIKey is BCMPNWLKQICAKS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-14(27)13-29-15-9-10-23-18(11-15)20-24-17-8-6-7-16(17)21(25-20)26(3)12-19(28)22-5-2/h9-11,14,27H,4-8,12-13H2,1-3H3,(H,22,28)/t14-/m1/s1.
What are the key properties of N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide?
N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-[4-[(2R)-2-hydroxybutoxy]-2-pyridinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetamide is sourced from PubChem (CID 157029503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).