1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea

C27H26N8O3 — CID 135869753

IUPAC1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea
SMILESO=C(NCc1ccc(NC(=O)Nc2cccnc2)cc1)NCc1ccc(NC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C27H26N8O3/c36-25(30-15-19-5-9-21(10-6-19)32-26(37)34-23-3-1-13-28-17-23)31-16-20-7-11-22(12-8-20)33-27(38)35-24-4-2-14-29-18-24/h1-14,17-18H,15-16H2,(H2,30,31,36)(H2,32,34,37)(H2,33,35,38)
InChIKeyLGSNPPJKZSTIEG-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.76
Rot. Bonds8

About 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea

1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea (PubChem CID 135869753) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea
PubChem CID135869753
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea
SMILESO=C(NCc1ccc(NC(=O)Nc2cccnc2)cc1)NCc1ccc(NC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C27H26N8O3/c36-25(30-15-19-5-9-21(10-6-19)32-26(37)34-23-3-1-13-28-17-23)31-16-20-7-11-22(12-8-20)33-27(38)35-24-4-2-14-29-18-24/h1-14,17-18H,15-16H2,(H2,30,31,36)(H2,32,34,37)(H2,33,35,38)
InChIKeyLGSNPPJKZSTIEG-UHFFFAOYSA-N
XLogP4.76
TPSA149.17 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea?
The IUPAC name of 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea (CID 135869753) is 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea.
What is the SMILES notation for 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea?
The canonical SMILES for 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea is O=C(NCc1ccc(NC(=O)Nc2cccnc2)cc1)NCc1ccc(NC(=O)Nc2cccnc2)cc1.
What is the InChIKey of 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea?
The InChIKey is LGSNPPJKZSTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c36-25(30-15-19-5-9-21(10-6-19)32-26(37)34-23-3-1-13-28-17-23)31-16-20-7-11-22(12-8-20)33-27(38)35-24-4-2-14-29-18-24/h1-14,17-18H,15-16H2,(H2,30,31,36)(H2,32,34,37)(H2,33,35,38).
What are the key properties of 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea?
1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea has a molecular weight of 510.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(pyridin-3-ylcarbamoylamino)phenyl]methyl]urea is sourced from PubChem (CID 135869753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).