methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate

C20H32N6O2 — CID 123900835

IUPACmethyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
SMILESC=NC(=C/C(=N/C)OC)c1cnc(NCCCC)nc1NC1CCC(O)CC1
InChIInChI=1S/C20H32N6O2/c1-5-6-11-23-20-24-13-16(17(21-2)12-18(22-3)28-4)19(26-20)25-14-7-9-15(27)10-8-14/h12-15,27H,2,5-11H2,1,3-4H3,(H2,23,24,25,26)/b17-12?,22-18-
InChIKeyNFESJXDKPHODKM-LYKREYAGSA-N
MW388.52 g/mol
LogP3.12
Rot. Bonds9

About methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate

methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate (PubChem CID 123900835) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate.

Molecular Properties

Compound Namemethyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
PubChem CID123900835
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Namemethyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
SMILESC=NC(=C/C(=N/C)OC)c1cnc(NCCCC)nc1NC1CCC(O)CC1
InChIInChI=1S/C20H32N6O2/c1-5-6-11-23-20-24-13-16(17(21-2)12-18(22-3)28-4)19(26-20)25-14-7-9-15(27)10-8-14/h12-15,27H,2,5-11H2,1,3-4H3,(H2,23,24,25,26)/b17-12?,22-18-
InChIKeyNFESJXDKPHODKM-LYKREYAGSA-N
XLogP3.12
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
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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Related Compounds

methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439784
4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439924
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118439812
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
4-[[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 134163999
4-[[2-(butylamino)-5-[1-(cyclohexylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365818
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
2-(butylamino)-N-[4-(difluoromethoxy)cyclohexyl]-4-[(4-hydroxycyclohexyl)methylideneamino]pyrimidine-5-carboxamide
CID 137399131
2-(butylamino)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-[(4-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxamide
CID 123879476

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate?
The IUPAC name of methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate (CID 123900835) is methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate.
What is the SMILES notation for methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate?
The canonical SMILES for methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate is C=NC(=C/C(=N/C)OC)c1cnc(NCCCC)nc1NC1CCC(O)CC1.
What is the InChIKey of methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate?
The InChIKey is NFESJXDKPHODKM-LYKREYAGSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-5-6-11-23-20-24-13-16(17(21-2)12-18(22-3)28-4)19(26-20)25-14-7-9-15(27)10-8-14/h12-15,27H,2,5-11H2,1,3-4H3,(H2,23,24,25,26)/b17-12?,22-18-.
What are the key properties of methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate?
methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate has a molecular weight of 388.52 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate is sourced from PubChem (CID 123900835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).