1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea

C14H23N7O — CID 2807737

IUPAC1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1
InChIInChI=1S/C14H23N7O/c1-9(2)16-14(22)19-18-12-7-11(20(3)4)10(8-15)13(17-12)21(5)6/h7,9H,1-6H3,(H,17,18)(H2,16,19,22)
InChIKeyQFFVNUKIOLKACV-UHFFFAOYSA-N
MW305.39 g/mol
LogP1.12
Rot. Bonds5

About 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea

1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea (PubChem CID 2807737) has the molecular formula C14H23N7O and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea
PubChem CID2807737
Molecular FormulaC14H23N7O
Molecular Weight305.39 g/mol
Exact Mass305.20
IUPAC Name1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1
InChIInChI=1S/C14H23N7O/c1-9(2)16-14(22)19-18-12-7-11(20(3)4)10(8-15)13(17-12)21(5)6/h7,9H,1-6H3,(H,17,18)(H2,16,19,22)
InChIKeyQFFVNUKIOLKACV-UHFFFAOYSA-N
XLogP1.12
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea (CID 2807737) is 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea is CC(C)NC(=O)NNc1cc(N(C)C)c(C#N)c(N(C)C)n1.
What is the InChIKey of 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea?
The InChIKey is QFFVNUKIOLKACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O/c1-9(2)16-14(22)19-18-12-7-11(20(3)4)10(8-15)13(17-12)21(5)6/h7,9H,1-6H3,(H,17,18)(H2,16,19,22).
What are the key properties of 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea?
1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea has a molecular weight of 305.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-cyano-4,6-bis(dimethylamino)-2-pyridinyl]amino]-3-propan-2-ylurea is sourced from PubChem (CID 2807737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).