6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine

C16H27N5O — CID 128979215

IUPAC6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCO[C@H]1C[C@@H](CN(C)c2cc(NCC3CC3)ncn2)N(C)C1
InChIInChI=1S/C16H27N5O/c1-20-10-14(22-3)6-13(20)9-21(2)16-7-15(18-11-19-16)17-8-12-4-5-12/h7,11-14H,4-6,8-10H2,1-3H3,(H,17,18,19)/t13-,14-/m0/s1
InChIKeyWXIFBFKQFJRHBH-KBPBESRZSA-N
MW305.43 g/mol
LogP1.45
Rot. Bonds7

About 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine

6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine (PubChem CID 128979215) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine
PubChem CID128979215
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine
SMILESCO[C@H]1C[C@@H](CN(C)c2cc(NCC3CC3)ncn2)N(C)C1
InChIInChI=1S/C16H27N5O/c1-20-10-14(22-3)6-13(20)9-21(2)16-7-15(18-11-19-16)17-8-12-4-5-12/h7,11-14H,4-6,8-10H2,1-3H3,(H,17,18,19)/t13-,14-/m0/s1
InChIKeyWXIFBFKQFJRHBH-KBPBESRZSA-N
XLogP1.45
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine (CID 128979215) is 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine is CO[C@H]1C[C@@H](CN(C)c2cc(NCC3CC3)ncn2)N(C)C1.
What is the InChIKey of 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is WXIFBFKQFJRHBH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H27N5O/c1-20-10-14(22-3)6-13(20)9-21(2)16-7-15(18-11-19-16)17-8-12-4-5-12/h7,11-14H,4-6,8-10H2,1-3H3,(H,17,18,19)/t13-,14-/m0/s1.
What are the key properties of 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine?
6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 305.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclopropylmethyl)-4-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 128979215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).