tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate

C22H34N10O6 — CID 169130891

IUPACtert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCC(=O)Nc1c(N)nc[nH]c1=O)CCC(=O)Nc1c(N)nc[nH]c1=O
InChIInChI=1S/C22H34N10O6/c1-22(2,3)38-21(37)25-7-4-8-32(9-5-13(33)30-15-17(23)26-11-28-19(15)35)10-6-14(34)31-16-18(24)27-12-29-20(16)36/h11-12H,4-10H2,1-3H3,(H,25,37)(H,30,33)(H,31,34)(H3,23,26,28,35)(H3,24,27,29,36)
InChIKeyRGRQOYIZKAARAC-UHFFFAOYSA-N
MW534.58 g/mol
LogP-0.41
Rot. Bonds12

About tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate

tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate (PubChem CID 169130891) has the molecular formula C22H34N10O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate
PubChem CID169130891
Molecular FormulaC22H34N10O6
Molecular Weight534.58 g/mol
Exact Mass534.27
IUPAC Nametert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCC(=O)Nc1c(N)nc[nH]c1=O)CCC(=O)Nc1c(N)nc[nH]c1=O
InChIInChI=1S/C22H34N10O6/c1-22(2,3)38-21(37)25-7-4-8-32(9-5-13(33)30-15-17(23)26-11-28-19(15)35)10-6-14(34)31-16-18(24)27-12-29-20(16)36/h11-12H,4-10H2,1-3H3,(H,25,37)(H,30,33)(H,31,34)(H3,23,26,28,35)(H3,24,27,29,36)
InChIKeyRGRQOYIZKAARAC-UHFFFAOYSA-N
XLogP-0.41
TPSA243.31 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 5-0.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate (CID 169130891) is tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCC(=O)Nc1c(N)nc[nH]c1=O)CCC(=O)Nc1c(N)nc[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate?
The InChIKey is RGRQOYIZKAARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N10O6/c1-22(2,3)38-21(37)25-7-4-8-32(9-5-13(33)30-15-17(23)26-11-28-19(15)35)10-6-14(34)31-16-18(24)27-12-29-20(16)36/h11-12H,4-10H2,1-3H3,(H,25,37)(H,30,33)(H,31,34)(H3,23,26,28,35)(H3,24,27,29,36).
What are the key properties of tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate?
tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate has a molecular weight of 534.58 g/mol, XLogP of -0.41, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[bis[3-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]-3-oxopropyl]amino]propyl]carbamate is sourced from PubChem (CID 169130891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).