methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate

C16H25FN4O3 — CID 170437770

IUPACmethyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCC[C@H](F)CNc1ncc(C(=O)OC)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C16H25FN4O3/c1-3-10(17)8-18-16-19-9-13(15(23)24-2)14(21-16)20-11-4-6-12(22)7-5-11/h9-12,22H,3-8H2,1-2H3,(H2,18,19,20,21)/t10-,11?,12?/m0/s1
InChIKeyIKDBQKHBPNLLSM-UNXYVOJBSA-N
MW340.40 g/mol
LogP2.14
Rot. Bonds7

About methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate

methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate (PubChem CID 170437770) has the molecular formula C16H25FN4O3 and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
PubChem CID170437770
Molecular FormulaC16H25FN4O3
Molecular Weight340.40 g/mol
Exact Mass340.19
IUPAC Namemethyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
SMILESCC[C@H](F)CNc1ncc(C(=O)OC)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C16H25FN4O3/c1-3-10(17)8-18-16-19-9-13(15(23)24-2)14(21-16)20-11-4-6-12(22)7-5-11/h9-12,22H,3-8H2,1-2H3,(H2,18,19,20,21)/t10-,11?,12?/m0/s1
InChIKeyIKDBQKHBPNLLSM-UNXYVOJBSA-N
XLogP2.14
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate (CID 170437770) is methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate is CC[C@H](F)CNc1ncc(C(=O)OC)c(NC2CCC(O)CC2)n1.
What is the InChIKey of methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
The InChIKey is IKDBQKHBPNLLSM-UNXYVOJBSA-N. The full InChI is InChI=1S/C16H25FN4O3/c1-3-10(17)8-18-16-19-9-13(15(23)24-2)14(21-16)20-11-4-6-12(22)7-5-11/h9-12,22H,3-8H2,1-2H3,(H2,18,19,20,21)/t10-,11?,12?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate?
methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 170437770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).