2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide

C32H45N11O2 — CID 170715167

IUPAC2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide
SMILESCCCCNc1nccc(=O)[nH]1.CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(CN4CCCC4)cccc23)n1.NC=O
InChIInChI=1S/C23H29N7.C8H13N3O.CH3NO/c1-15-12-27-23(28-20(24)11-16(2)25-3)29-21(15)19-13-26-22-17(7-6-8-18(19)22)14-30-9-4-5-10-30;1-2-3-5-9-8-10-6-4-7(12)11-8;2-1-3/h6-8,11-13,25-26H,4-5,9-10,14H2,1-3H3,(H2,24,27,28,29);4,6H,2-3,5H2,1H3,(H2,9,10,11,12);1H,(H2,2,3)/b16-11-;;
InChIKeyOFVVFRWINPNNEV-BAJNHPLUSA-N
MW615.79 g/mol
LogP3.72
Rot. Bonds10

About 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide

2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide (PubChem CID 170715167) has the molecular formula C32H45N11O2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide.

Molecular Properties

Compound Name2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide
PubChem CID170715167
Molecular FormulaC32H45N11O2
Molecular Weight615.79 g/mol
Exact Mass615.38
IUPAC Name2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide
SMILESCCCCNc1nccc(=O)[nH]1.CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(CN4CCCC4)cccc23)n1.NC=O
InChIInChI=1S/C23H29N7.C8H13N3O.CH3NO/c1-15-12-27-23(28-20(24)11-16(2)25-3)29-21(15)19-13-26-22-17(7-6-8-18(19)22)14-30-9-4-5-10-30;1-2-3-5-9-8-10-6-4-7(12)11-8;2-1-3/h6-8,11-13,25-26H,4-5,9-10,14H2,1-3H3,(H2,24,27,28,29);4,6H,2-3,5H2,1H3,(H2,9,10,11,12);1H,(H2,2,3)/b16-11-;;
InChIKeyOFVVFRWINPNNEV-BAJNHPLUSA-N
XLogP3.72
TPSA196.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide?
The IUPAC name of 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide (CID 170715167) is 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide.
What is the SMILES notation for 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide?
The canonical SMILES for 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide is CCCCNc1nccc(=O)[nH]1.CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(CN4CCCC4)cccc23)n1.NC=O.
What is the InChIKey of 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide?
The InChIKey is OFVVFRWINPNNEV-BAJNHPLUSA-N. The full InChI is InChI=1S/C23H29N7.C8H13N3O.CH3NO/c1-15-12-27-23(28-20(24)11-16(2)25-3)29-21(15)19-13-26-22-17(7-6-8-18(19)22)14-30-9-4-5-10-30;1-2-3-5-9-8-10-6-4-7(12)11-8;2-1-3/h6-8,11-13,25-26H,4-5,9-10,14H2,1-3H3,(H2,24,27,28,29);4,6H,2-3,5H2,1H3,(H2,9,10,11,12);1H,(H2,2,3)/b16-11-;;.
What are the key properties of 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide?
2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide has a molecular weight of 615.79 g/mol, XLogP of 3.72, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide is sourced from PubChem (CID 170715167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).