N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide

C25H34N6O2 — CID 56673066

IUPACN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29)
InChIKeyHVMJQIUPXKXGJP-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.53
Rot. Bonds8

About N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 56673066) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID56673066
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1
InChIInChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29)
InChIKeyHVMJQIUPXKXGJP-UHFFFAOYSA-N
XLogP2.53
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 56673066) is N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(CC3CCCOC3)CC2)nc1NC1CC1.
What is the InChIKey of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is HVMJQIUPXKXGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c32-24(26-15-19-5-2-1-3-6-19)22-16-27-25(29-23(22)28-21-8-9-21)31-12-10-30(11-13-31)17-20-7-4-14-33-18-20/h1-3,5-6,16,20-21H,4,7-15,17-18H2,(H,26,32)(H,27,28,29).
What are the key properties of N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 56673066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).