2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile

C19H28FN5O2 — CID 118375415

IUPAC2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)OC1CCC(Nc2ncc(C#N)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C19H28FN5O2/c1-12(20)27-17-7-5-14(6-8-17)24-19-22-11-13(10-21)18(25-19)23-15-3-2-4-16(26)9-15/h11-12,14-17,26H,2-9H2,1H3,(H2,22,23,24,25)/t12?,14?,15-,16+,17?/m1/s1
InChIKeySQAOEHVWXADXGG-ZBKVVVJXSA-N
MW377.46 g/mol
LogP3.12
Rot. Bonds6

About 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile

2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118375415) has the molecular formula C19H28FN5O2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID118375415
Molecular FormulaC19H28FN5O2
Molecular Weight377.46 g/mol
Exact Mass377.22
IUPAC Name2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)OC1CCC(Nc2ncc(C#N)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C19H28FN5O2/c1-12(20)27-17-7-5-14(6-8-17)24-19-22-11-13(10-21)18(25-19)23-15-3-2-4-16(26)9-15/h11-12,14-17,26H,2-9H2,1H3,(H2,22,23,24,25)/t12?,14?,15-,16+,17?/m1/s1
InChIKeySQAOEHVWXADXGG-ZBKVVVJXSA-N
XLogP3.12
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (CID 118375415) is 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is CC(F)OC1CCC(Nc2ncc(C#N)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SQAOEHVWXADXGG-ZBKVVVJXSA-N. The full InChI is InChI=1S/C19H28FN5O2/c1-12(20)27-17-7-5-14(6-8-17)24-19-22-11-13(10-21)18(25-19)23-15-3-2-4-16(26)9-15/h11-12,14-17,26H,2-9H2,1H3,(H2,22,23,24,25)/t12?,14?,15-,16+,17?/m1/s1.
What are the key properties of 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 377.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118375415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).