1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H34F3N9O2 — CID 52920385

IUPAC1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCCN[C@@H](CCCN=C(N)N)CCCn1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1=O
InChIInChI=1S/C23H34F3N9O2/c24-23(25,26)16-6-8-18(9-7-16)32-21(36)33-19-10-15-35(22(37)34-19)14-2-5-17(30-13-3-11-27)4-1-12-31-20(28)29/h6-10,15,17,30H,1-5,11-14,27H2,(H4,28,29,31)(H2,32,33,34,36,37)/t17-/m0/s1
InChIKeyCZSZMHVOUGUMJX-KRWDZBQOSA-N
MW525.58 g/mol
LogP2.05
Rot. Bonds14

About 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 52920385) has the molecular formula C23H34F3N9O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID52920385
Molecular FormulaC23H34F3N9O2
Molecular Weight525.58 g/mol
Exact Mass525.28
IUPAC Name1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNCCCN[C@@H](CCCN=C(N)N)CCCn1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1=O
InChIInChI=1S/C23H34F3N9O2/c24-23(25,26)16-6-8-18(9-7-16)32-21(36)33-19-10-15-35(22(37)34-19)14-2-5-17(30-13-3-11-27)4-1-12-31-20(28)29/h6-10,15,17,30H,1-5,11-14,27H2,(H4,28,29,31)(H2,32,33,34,36,37)/t17-/m0/s1
InChIKeyCZSZMHVOUGUMJX-KRWDZBQOSA-N
XLogP2.05
TPSA178.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 52920385) is 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is NCCCN[C@@H](CCCN=C(N)N)CCCn1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)nc1=O.
What is the InChIKey of 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CZSZMHVOUGUMJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34F3N9O2/c24-23(25,26)16-6-8-18(9-7-16)32-21(36)33-19-10-15-35(22(37)34-19)14-2-5-17(30-13-3-11-27)4-1-12-31-20(28)29/h6-10,15,17,30H,1-5,11-14,27H2,(H4,28,29,31)(H2,32,33,34,36,37)/t17-/m0/s1.
What are the key properties of 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 525.58 g/mol, XLogP of 2.05, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4S)-4-(3-aminopropylamino)-7-(diaminomethylideneamino)heptyl]-2-oxopyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52920385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).