N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine

C27H29N5O2 — CID 67305872

IUPACN-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
SMILESCOc1cccc(CNc2nccc(-c3cc(N4CCNCC4)c4cc(OC)ccc4c3)n2)c1
InChIInChI=1S/C27H29N5O2/c1-33-22-5-3-4-19(14-22)18-30-27-29-9-8-25(31-27)21-15-20-6-7-23(34-2)17-24(20)26(16-21)32-12-10-28-11-13-32/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,29,30,31)
InChIKeyMCSRIGJHSDKVJE-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.34
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine

N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine (PubChem CID 67305872) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
PubChem CID67305872
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
SMILESCOc1cccc(CNc2nccc(-c3cc(N4CCNCC4)c4cc(OC)ccc4c3)n2)c1
InChIInChI=1S/C27H29N5O2/c1-33-22-5-3-4-19(14-22)18-30-27-29-9-8-25(31-27)21-15-20-6-7-23(34-2)17-24(20)26(16-21)32-12-10-28-11-13-32/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,29,30,31)
InChIKeyMCSRIGJHSDKVJE-UHFFFAOYSA-N
XLogP4.34
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine (CID 67305872) is N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine is COc1cccc(CNc2nccc(-c3cc(N4CCNCC4)c4cc(OC)ccc4c3)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine?
The InChIKey is MCSRIGJHSDKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-33-22-5-3-4-19(14-22)18-30-27-29-9-8-25(31-27)21-15-20-6-7-23(34-2)17-24(20)26(16-21)32-12-10-28-11-13-32/h3-9,14-17,28H,10-13,18H2,1-2H3,(H,29,30,31).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine?
N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine has a molecular weight of 455.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 67305872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).