N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine

C18H29N5O — CID 84590308

IUPACN-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESc1nc(NCC2CC2)cc(N2CCCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C18H29N5O/c1-6-22(16-4-10-24-11-5-16)8-9-23(7-1)18-12-17(20-14-21-18)19-13-15-2-3-15/h12,14-16H,1-11,13H2,(H,19,20,21)
InChIKeyCXXFOIYEBKHTRX-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.99
Rot. Bonds5

About N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine

N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine (PubChem CID 84590308) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
PubChem CID84590308
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESc1nc(NCC2CC2)cc(N2CCCN(C3CCOCC3)CC2)n1
InChIInChI=1S/C18H29N5O/c1-6-22(16-4-10-24-11-5-16)8-9-23(7-1)18-12-17(20-14-21-18)19-13-15-2-3-15/h12,14-16H,1-11,13H2,(H,19,20,21)
InChIKeyCXXFOIYEBKHTRX-UHFFFAOYSA-N
XLogP1.99
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine (CID 84590308) is N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine is c1nc(NCC2CC2)cc(N2CCCN(C3CCOCC3)CC2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
The InChIKey is CXXFOIYEBKHTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-6-22(16-4-10-24-11-5-16)8-9-23(7-1)18-12-17(20-14-21-18)19-13-15-2-3-15/h12,14-16H,1-11,13H2,(H,19,20,21).
What are the key properties of N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine?
N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine has a molecular weight of 331.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 84590308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).