6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine

C22H27N5O3 — CID 142748428

IUPAC6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCOc1cc(OCCN2CCCC2)ccc1Nc1cc(NCc2ccco2)ncn1
InChIInChI=1S/C22H27N5O3/c1-28-20-13-17(30-12-10-27-8-2-3-9-27)6-7-19(20)26-22-14-21(24-16-25-22)23-15-18-5-4-11-29-18/h4-7,11,13-14,16H,2-3,8-10,12,15H2,1H3,(H2,23,24,25,26)
InChIKeyDLXOQCMDTGJWCD-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.91
Rot. Bonds10

About 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine

6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 142748428) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID142748428
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCOc1cc(OCCN2CCCC2)ccc1Nc1cc(NCc2ccco2)ncn1
InChIInChI=1S/C22H27N5O3/c1-28-20-13-17(30-12-10-27-8-2-3-9-27)6-7-19(20)26-22-14-21(24-16-25-22)23-15-18-5-4-11-29-18/h4-7,11,13-14,16H,2-3,8-10,12,15H2,1H3,(H2,23,24,25,26)
InChIKeyDLXOQCMDTGJWCD-UHFFFAOYSA-N
XLogP3.91
TPSA84.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(furan-2-ylmethyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,6-diamine
CID 112858658
4-N-(2-ethoxyphenyl)-6-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858656
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858581
4-N-(2,4-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860142
4-N-(2,4-dimethoxyphenyl)-6-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 133454545
6-N-(furan-2-ylmethyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112858660
3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
CID 141169733
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579
6-N-(furan-2-ylmethyl)-4-N-phenylpyrimidine-4,6-diamine
CID 112858614
2-(2,4-dimethoxyanilino)-N-(furan-2-ylmethyl)pyridine-4-carboxamide
CID 109169277
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 146187108

Frequently Asked Questions

What is the IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine (CID 142748428) is 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine is COc1cc(OCCN2CCCC2)ccc1Nc1cc(NCc2ccco2)ncn1.
What is the InChIKey of 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is DLXOQCMDTGJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-28-20-13-17(30-12-10-27-8-2-3-9-27)6-7-19(20)26-22-14-21(24-16-25-22)23-15-18-5-4-11-29-18/h4-7,11,13-14,16H,2-3,8-10,12,15H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine?
6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 409.49 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 142748428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).