1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea

C26H36N10O3 — CID 53378658

IUPAC1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESNCCCOc1cc(CN)ccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1
InChIInChI=1S/C26H36N10O3/c27-9-1-12-39-22-13-18(14-28)5-8-21(22)34-26(38)36-25-33-16-20(23(37)35-25)19-6-3-17(4-7-19)15-31-10-2-11-32-24(29)30/h3-8,13,16,31H,1-2,9-12,14-15,27-28H2,(H4,29,30,32)(H3,33,34,35,36,37,38)
InChIKeyXAKJULCCDYMPEF-UHFFFAOYSA-N
MW536.64 g/mol
LogP1.02
Rot. Bonds14

About 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea

1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 53378658) has the molecular formula C26H36N10O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
PubChem CID53378658
Molecular FormulaC26H36N10O3
Molecular Weight536.64 g/mol
Exact Mass536.30
IUPAC Name1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
SMILESNCCCOc1cc(CN)ccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1
InChIInChI=1S/C26H36N10O3/c27-9-1-12-39-22-13-18(14-28)5-8-21(22)34-26(38)36-25-33-16-20(23(37)35-25)19-6-3-17(4-7-19)15-31-10-2-11-32-24(29)30/h3-8,13,16,31H,1-2,9-12,14-15,27-28H2,(H4,29,30,32)(H3,33,34,35,36,37,38)
InChIKeyXAKJULCCDYMPEF-UHFFFAOYSA-N
XLogP1.02
TPSA224.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 51.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (CID 53378658) is 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is NCCCOc1cc(CN)ccc1NC(=O)Nc1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.
What is the InChIKey of 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
The InChIKey is XAKJULCCDYMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N10O3/c27-9-1-12-39-22-13-18(14-28)5-8-21(22)34-26(38)36-25-33-16-20(23(37)35-25)19-6-3-17(4-7-19)15-31-10-2-11-32-24(29)30/h3-8,13,16,31H,1-2,9-12,14-15,27-28H2,(H4,29,30,32)(H3,33,34,35,36,37,38).
What are the key properties of 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 536.64 g/mol, XLogP of 1.02, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 53378658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).